2-(1-ethyltetrazol-5-yl)sulfanyl-5-methylsulfonyl-1,3-thiazole

C7H9N5O2S3 — CID 18708017

IUPAC2-(1-ethyltetrazol-5-yl)sulfanyl-5-methylsulfonyl-1,3-thiazole
SMILESCCn1nnnc1Sc1ncc(S(C)(=O)=O)s1
InChIInChI=1S/C7H9N5O2S3/c1-3-12-6(9-10-11-12)16-7-8-4-5(15-7)17(2,13)14/h4H,3H2,1-2H3
InChIKeyPDBMALPWZQTPJD-UHFFFAOYSA-N
MW291.38 g/mol
LogP0.70
Rot. Bonds4

About 2-(1-ethyltetrazol-5-yl)sulfanyl-5-methylsulfonyl-1,3-thiazole

2-(1-ethyltetrazol-5-yl)sulfanyl-5-methylsulfonyl-1,3-thiazole (PubChem CID 18708017) has the molecular formula C7H9N5O2S3 and a molecular weight of 291.38 g/mol. Its IUPAC name is 2-(1-ethyltetrazol-5-yl)sulfanyl-5-methylsulfonyl-1,3-thiazole.

Molecular Properties

Compound Name2-(1-ethyltetrazol-5-yl)sulfanyl-5-methylsulfonyl-1,3-thiazole
PubChem CID18708017
Molecular FormulaC7H9N5O2S3
Molecular Weight291.38 g/mol
Exact Mass290.99
IUPAC Name2-(1-ethyltetrazol-5-yl)sulfanyl-5-methylsulfonyl-1,3-thiazole
SMILESCCn1nnnc1Sc1ncc(S(C)(=O)=O)s1
InChIInChI=1S/C7H9N5O2S3/c1-3-12-6(9-10-11-12)16-7-8-4-5(15-7)17(2,13)14/h4H,3H2,1-2H3
InChIKeyPDBMALPWZQTPJD-UHFFFAOYSA-N
XLogP0.70
TPSA90.63 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.38
LogP ≤ 50.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiazol_SC_A(3)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(1-ethyltetrazol-5-yl)sulfanyl-5-methylsulfonyl-1,3-thiazole?
The IUPAC name of 2-(1-ethyltetrazol-5-yl)sulfanyl-5-methylsulfonyl-1,3-thiazole (CID 18708017) is 2-(1-ethyltetrazol-5-yl)sulfanyl-5-methylsulfonyl-1,3-thiazole.
What is the SMILES notation for 2-(1-ethyltetrazol-5-yl)sulfanyl-5-methylsulfonyl-1,3-thiazole?
The canonical SMILES for 2-(1-ethyltetrazol-5-yl)sulfanyl-5-methylsulfonyl-1,3-thiazole is CCn1nnnc1Sc1ncc(S(C)(=O)=O)s1.
What is the InChIKey of 2-(1-ethyltetrazol-5-yl)sulfanyl-5-methylsulfonyl-1,3-thiazole?
The InChIKey is PDBMALPWZQTPJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9N5O2S3/c1-3-12-6(9-10-11-12)16-7-8-4-5(15-7)17(2,13)14/h4H,3H2,1-2H3.
What are the key properties of 2-(1-ethyltetrazol-5-yl)sulfanyl-5-methylsulfonyl-1,3-thiazole?
2-(1-ethyltetrazol-5-yl)sulfanyl-5-methylsulfonyl-1,3-thiazole has a molecular weight of 291.38 g/mol, XLogP of 0.70, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-ethyltetrazol-5-yl)sulfanyl-5-methylsulfonyl-1,3-thiazole is sourced from PubChem (CID 18708017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).